A1ABL

{2-[(oxan-4-yl)oxy]phenyl}methanol

Created:	2024-01-04
Last modified:	2024-01-24

Find Related PDB Entry
1 entries where A1ABL is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	0
Bond Count	32
Aromatic Bond Count	6

2D diagram of A1ABL

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	{2-[(oxan-4-yl)oxy]phenyl}methanol
Systematic Name (OpenEye OEToolkits)	[2-(oxan-4-yloxy)phenyl]methanol
Formula	C₁₂ H₁₆ O₃
Molecular Weight	208.254
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OCc1ccccc1OC1CCOCC1
SMILES	CACTVS	3.385	OCc1ccccc1OC2CCOCC2
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)CO)OC2CCOCC2
Canonical SMILES	CACTVS	3.385	OCc1ccccc1OC2CCOCC2
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)CO)OC2CCOCC2
InChI	InChI	1.06	InChI=1S/C12H16O3/c13-9-10-3-1-2-4-12(10)15-11-5-7-14-8-6-11/h1-4,11,13H,5-9H2
InChIKey	InChI	1.06	RMRHXMQGVDIPCL-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	22932192

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.